(E)-3-[5-(3-fluorophenyl)furan-2-yl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

C22H12F2N2OS — CID 18864033

IUPAC(E)-3-[5-(3-fluorophenyl)furan-2-yl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(-c2cccc(F)c2)o1)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C22H12F2N2OS/c23-17-6-4-14(5-7-17)20-13-28-22(26-20)16(12-25)11-19-8-9-21(27-19)15-2-1-3-18(24)10-15/h1-11,13H/b16-11+
InChIKeyXWTROZZEQIMPQF-LFIBNONCSA-N
MW390.41 g/mol
LogP6.41
Rot. Bonds4

About (E)-3-[5-(3-fluorophenyl)furan-2-yl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

(E)-3-[5-(3-fluorophenyl)furan-2-yl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 18864033) has the molecular formula C22H12F2N2OS and a molecular weight of 390.41 g/mol. Its IUPAC name is (E)-3-[5-(3-fluorophenyl)furan-2-yl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[5-(3-fluorophenyl)furan-2-yl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
PubChem CID18864033
Molecular FormulaC22H12F2N2OS
Molecular Weight390.41 g/mol
Exact Mass390.06
IUPAC Name(E)-3-[5-(3-fluorophenyl)furan-2-yl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(-c2cccc(F)c2)o1)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C22H12F2N2OS/c23-17-6-4-14(5-7-17)20-13-28-22(26-20)16(12-25)11-19-8-9-21(27-19)15-2-1-3-18(24)10-15/h1-11,13H/b16-11+
InChIKeyXWTROZZEQIMPQF-LFIBNONCSA-N
XLogP6.41
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.41
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(3-fluorophenyl)furan-2-yl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The IUPAC name of (E)-3-[5-(3-fluorophenyl)furan-2-yl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 18864033) is (E)-3-[5-(3-fluorophenyl)furan-2-yl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[5-(3-fluorophenyl)furan-2-yl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[5-(3-fluorophenyl)furan-2-yl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is N#C/C(=C\c1ccc(-c2cccc(F)c2)o1)c1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of (E)-3-[5-(3-fluorophenyl)furan-2-yl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The InChIKey is XWTROZZEQIMPQF-LFIBNONCSA-N. The full InChI is InChI=1S/C22H12F2N2OS/c23-17-6-4-14(5-7-17)20-13-28-22(26-20)16(12-25)11-19-8-9-21(27-19)15-2-1-3-18(24)10-15/h1-11,13H/b16-11+.
What are the key properties of (E)-3-[5-(3-fluorophenyl)furan-2-yl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
(E)-3-[5-(3-fluorophenyl)furan-2-yl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 390.41 g/mol, XLogP of 6.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(3-fluorophenyl)furan-2-yl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 18864033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).